ACCESSION: MSBNK-NaToxAq-NA003551
RECORD_TITLE: Sophocarpine; LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2290
CH$NAME: Sophocarpine
CH$NAME: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22N2O
CH$EXACT_MASS: 246.1732
CH$SMILES: C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4
CH$IUPAC: InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1
CH$LINK: CAS
82-63-3
CH$LINK: PUBCHEM
CID:115269
CH$LINK: INCHIKEY
AAGFPTSOPGCENQ-JLNYLFASSA-N
CH$LINK: CHEMSPIDER
103136
CH$LINK: COMPTOX
DTXSID90215126
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.710 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1805
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-000b-6910000000-d0bd0da68a06d873689f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.35
68.0494 C4H6N+ 1 68.0495 -0.75
69.07 C5H9+ 1 69.0699 1.09
70.0651 C4H8N+ 1 70.0651 0.02
79.0543 C6H7+ 1 79.0542 1.39
80.0495 C5H6N+ 1 80.0495 0.03
81.0334 C5H5O+ 1 81.0335 -0.51
81.0572 C5H7N+ 1 81.0573 -0.77
81.0698 C6H9+ 1 81.0699 -0.43
82.0652 C5H8N+ 1 82.0651 1.41
84.0807 C5H10N+ 1 84.0808 -0.55
91.0543 C7H7+ 1 91.0542 0.72
93.0698 C7H9+ 1 93.0699 -0.81
94.0651 C6H8N+ 1 94.0651 -0.54
96.0808 C6H10N+ 1 96.0808 0.18
98.0964 C6H12N+ 1 98.0964 0.13
105.0698 C8H9+ 1 105.0699 -1.04
106.0651 C7H8N+ 1 106.0651 -0.42
108.0808 C7H10N+ 1 108.0808 0.17
109.0526 C6H7NO+ 1 109.0522 3.54
110.0601 C6H8NO+ 1 110.06 0.68
110.0964 C7H12N+ 1 110.0964 -0.16
112.1121 C7H14N+ 1 112.1121 0.06
119.0854 C9H11+ 1 119.0855 -0.88
120.0809 C8H10N+ 1 120.0808 1.07
122.06 C7H8NO+ 1 122.06 -0.55
122.0964 C8H12N+ 1 122.0964 -0.24
124.112 C8H14N+ 1 124.1121 -0.22
134.0599 C8H8NO+ 1 134.06 -1.08
134.0966 C9H12N+ 1 134.0964 1.13
136.1121 C9H14N+ 1 136.1121 0.34
138.1277 C9H16N+ 1 138.1277 -0.22
146.0602 C9H8NO+ 1 146.06 0.93
146.0963 C10H12N+ 1 146.0964 -0.7
147.0683 C9H9NO+ 1 147.0679 3.09
148.0756 C9H10NO+ 1 148.0757 -0.65
148.1121 C10H14N+ 1 148.1121 0.33
149.1196 C10H15N+ 1 149.1199 -1.83
150.0915 C9H12NO+ 1 150.0913 1.28
150.1278 C10H16N+ 1 150.1277 0.41
152.1433 C10H18N+ 1 152.1434 -0.62
160.0756 C10H10NO+ 1 160.0757 -0.31
162.0915 C10H12NO+ 1 162.0913 1
162.128 C11H16N+ 1 162.1277 1.51
164.1069 C10H14NO+ 1 164.107 -0.51
174.0915 C11H12NO+ 1 174.0913 0.88
179.1543 C11H19N2+ 1 179.1543 0.38
186.0914 C12H12NO+ 1 186.0913 0.12
187.0994 C12H13NO+ 1 187.0992 1.09
188.1069 C12H14NO+ 1 188.107 -0.62
191.1175 C11H15N2O+ 1 191.1179 -1.89
202.1223 C13H16NO+ 1 202.1226 -1.57
227.1546 C15H19N2+ 1 227.1543 1.43
228.1384 C15H18NO+ 1 228.1383 0.31
245.1649 C15H21N2O+ 1 245.1648 0.15
247.1805 C15H23N2O+ 1 247.1805 0.21
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
67.0543 2843.4 14
68.0494 5621.2 29
69.07 1674.4 8
70.0651 5683.9 29
79.0543 4201.5 21
80.0495 1617.8 8
81.0334 1146.7 5
81.0572 2026.9 10
81.0698 1794.5 9
82.0652 2992.2 15
84.0807 4639.7 23
91.0543 2666.5 13
93.0698 1989.3 10
94.0651 4321.8 22
96.0808 193142.2 999
98.0964 21416.4 110
105.0698 1956.8 10
106.0651 1846.5 9
108.0808 28756.6 148
109.0526 1806 9
110.0601 6853.9 35
110.0964 6814.2 35
112.1121 1805.1 9
119.0854 1405.4 7
120.0809 3231.6 16
122.06 7439.5 38
122.0964 10588.7 54
124.112 3727.1 19
134.0599 3896.2 20
134.0966 4522.6 23
136.1121 133475.5 690
138.1277 10730.8 55
146.0602 3517.4 18
146.0963 1371.8 7
147.0683 2085.4 10
148.0756 7972.2 41
148.1121 10923.9 56
149.1196 2455.4 12
150.0915 3747.8 19
150.1278 37751.6 195
152.1433 4253 21
160.0756 3327 17
162.0915 4593.2 23
162.128 3470.4 17
164.1069 2131.2 11
174.0915 2765.4 14
179.1543 60060.6 310
186.0914 1441.1 7
187.0994 1153.6 5
188.1069 2133.5 11
191.1175 2335.1 12
202.1223 1066.1 5
227.1546 1425.3 7
228.1384 1223.8 6
245.1649 28008.3 144
247.1805 18195.2 94
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